2-hydroxyethyl 2-tert-butyl-2,4-dimethylpent-3-enoate

C13H24O3 — CID 87664251

IUPAC2-hydroxyethyl 2-tert-butyl-2,4-dimethylpent-3-enoate
SMILESCC(C)=CC(C)(C(=O)OCCO)C(C)(C)C
InChIInChI=1S/C13H24O3/c1-10(2)9-13(6,12(3,4)5)11(15)16-8-7-14/h9,14H,7-8H2,1-6H3
InChIKeyVQPDZMBTJLJBET-UHFFFAOYSA-N
MW228.33 g/mol
LogP2.54
Rot. Bonds4

About 2-hydroxyethyl 2-tert-butyl-2,4-dimethylpent-3-enoate

2-hydroxyethyl 2-tert-butyl-2,4-dimethylpent-3-enoate (PubChem CID 87664251) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 2-hydroxyethyl 2-tert-butyl-2,4-dimethylpent-3-enoate.

Molecular Properties

Compound Name2-hydroxyethyl 2-tert-butyl-2,4-dimethylpent-3-enoate
PubChem CID87664251
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name2-hydroxyethyl 2-tert-butyl-2,4-dimethylpent-3-enoate
SMILESCC(C)=CC(C)(C(=O)OCCO)C(C)(C)C
InChIInChI=1S/C13H24O3/c1-10(2)9-13(6,12(3,4)5)11(15)16-8-7-14/h9,14H,7-8H2,1-6H3
InChIKeyVQPDZMBTJLJBET-UHFFFAOYSA-N
XLogP2.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxyethanesulfonic acid
CID 89046420
2-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxyethoxy-hydroxy-oxophosphanium
CID 88951585
2-prop-2-enoxyethyl 2-tert-butyl-2,4-dimethylpent-3-enoate
CID 89235047
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-tert-butyl-2,4-dimethylpent-3-enoate
CID 88902065
2-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxy-1,1-difluoroethanesulfonic acid
CID 89310069
2-tert-butyl-N,N,2,4-tetramethylpent-3-enamide
CID 88877368
2-hydroxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 87664752
2-hydroxyethyl (E)-2-ethyl-2-methylpent-3-enoate
CID 173486801
2-hydroxyethyl 2-tert-butyl-2,3-dimethylpentanoate
CID 126765585
2-tert-butyl-2,4-dimethyl-N,N-di(propan-2-yl)pent-3-enamide
CID 89122831
2-hydroxyethyl 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate
CID 123562825
2-hydroxyethyl 2,2-dimethylhexanoate
CID 59773865

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 2-tert-butyl-2,4-dimethylpent-3-enoate?
The IUPAC name of 2-hydroxyethyl 2-tert-butyl-2,4-dimethylpent-3-enoate (CID 87664251) is 2-hydroxyethyl 2-tert-butyl-2,4-dimethylpent-3-enoate.
What is the SMILES notation for 2-hydroxyethyl 2-tert-butyl-2,4-dimethylpent-3-enoate?
The canonical SMILES for 2-hydroxyethyl 2-tert-butyl-2,4-dimethylpent-3-enoate is CC(C)=CC(C)(C(=O)OCCO)C(C)(C)C.
What is the InChIKey of 2-hydroxyethyl 2-tert-butyl-2,4-dimethylpent-3-enoate?
The InChIKey is VQPDZMBTJLJBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-10(2)9-13(6,12(3,4)5)11(15)16-8-7-14/h9,14H,7-8H2,1-6H3.
What are the key properties of 2-hydroxyethyl 2-tert-butyl-2,4-dimethylpent-3-enoate?
2-hydroxyethyl 2-tert-butyl-2,4-dimethylpent-3-enoate has a molecular weight of 228.33 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 2-tert-butyl-2,4-dimethylpent-3-enoate is sourced from PubChem (CID 87664251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).